2-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-1,3-dimethyl-2,1-benzazaborinine;2-(4-cyclopentyl-1-methylpyridin-1-ium-2-yl)-1,3-dimethyl-2,1-benzazaborinine;1,3-dimethyl-2-[1-methyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-2,1-benzazaborinine;1,3-dimethyl-2-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2,1-benzazaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-2,1-benzazaborinine

C101H128B5N10+5 — CID 157138103

About 2-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-1,3-dimethyl-2,1-benzazaborinine;2-(4-cyclopentyl-1-methylpyridin-1-ium-2-yl)-1,3-dimethyl-2,1-benzazaborinine;1,3-dimethyl-2-[1-methyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-2,1-benzazaborinine;1,3-dimethyl-2-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2,1-benzazaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-2,1-benzazaborinine

2-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-1,3-dimethyl-2,1-benzazaborinine;2-(4-cyclopentyl-1-methylpyridin-1-ium-2-yl)-1,3-dimethyl-2,1-benzazaborinine;1,3-dimethyl-2-[1-methyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-2,1-benzazaborinine;1,3-dimethyl-2-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2,1-benzazaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-2,1-benzazaborinine (PubChem CID 157138103) has the molecular formula C101H128B5N10+5 and a molecular weight of 1536.26 g/mol. Its IUPAC name is 2-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-1,3-dimethyl-2,1-benzazaborinine;2-(4-cyclopentyl-1-methylpyridin-1-ium-2-yl)-1,3-dimethyl-2,1-benzazaborinine;1,3-dimethyl-2-[1-methyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-2,1-benzazaborinine;1,3-dimethyl-2-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2,1-benzazaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-2,1-benzazaborinine.

Molecular Properties

• Compound Name: 2-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-1,3-dimethyl-2,1-benzazaborinine;2-(4-cyclopentyl-1-methylpyridin-1-ium-2-yl)-1,3-dimethyl-2,1-benzazaborinine;1,3-dimethyl-2-[1-methyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-2,1-benzazaborinine;1,3-dimethyl-2-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2,1-benzazaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-2,1-benzazaborinine
• PubChem CID: 157138103
• Molecular Formula: C101H128B5N10+5
• Molecular Weight: 1536.26 g/mol
• Exact Mass: 1536.08
• IUPAC Name: 2-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-1,3-dimethyl-2,1-benzazaborinine;2-(4-cyclopentyl-1-methylpyridin-1-ium-2-yl)-1,3-dimethyl-2,1-benzazaborinine;1,3-dimethyl-2-[1-methyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-2,1-benzazaborinine;1,3-dimethyl-2-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2,1-benzazaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-2,1-benzazaborinine
• SMILES: CB1c2ccccc2C=C(C)N1c1cc(C(C)C)cc[n+]1C.CB1c2ccccc2C=C(C)N1c1cc(C)c(C)c[n+]1C.CB1c2ccccc2C=C(C)N1c1cc(C2CCCC2)cc[n+]1C.CB1c2ccccc2C=C(C)N1c1cc(CC(C)C)cc[n+]1C.CB1c2ccccc2C=C(C)N1c1cc(CC2CCCCC2)cc[n+]1C
• InChI: InChI=1S/C23H30BN2.C21H26BN2.C20H26BN2.C19H24BN2.C18H22BN2/c1-18-15-21-11-7-8-12-22(21)24(2)26(18)23-17-20(13-14-25(23)3)16-19-9-5-4-6-10-19;1-16-14-19-10-6-7-11-20(19)22(2)24(16)21-15-18(12-13-23(21)3)17-8-4-5-9-17;1-15(2)12-17-10-11-22(5)20(14-17)23-16(3)13-18-8-6-7-9-19(18)21(23)4;1-14(2)16-10-11-21(5)19(13-16)22-15(3)12-17-8-6-7-9-18(17)20(22)4;1-13-10-18(20(5)12-14(13)2)21-15(3)11-16-8-6-7-9-17(16)19(21)4/h7-8,11-15,17,19H,4-6,9-10,16H2,1-3H3;6-7,10-15,17H,4-5,8-9H2,1-3H3;6-11,13-15H,12H2,1-5H3;6-14H,1-5H3;6-12H,1-5H3/q5*+1
• InChIKey: KUSDOEMQNWXAQM-UHFFFAOYSA-N
• XLogP: 17.82
• TPSA: 35.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1536.26
LogP ≤ 5	17.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-1,3-dimethyl-2,1-benzazaborinine;2-(4-cyclopentyl-1-methylpyridin-1-ium-2-yl)-1,3-dimethyl-2,1-benzazaborinine;1,3-dimethyl-2-[1-methyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-2,1-benzazaborinine;1,3-dimethyl-2-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2,1-benzazaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-2,1-benzazaborinine?

The IUPAC name of 2-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-1,3-dimethyl-2,1-benzazaborinine;2-(4-cyclopentyl-1-methylpyridin-1-ium-2-yl)-1,3-dimethyl-2,1-benzazaborinine;1,3-dimethyl-2-[1-methyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-2,1-benzazaborinine;1,3-dimethyl-2-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2,1-benzazaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-2,1-benzazaborinine (CID 157138103) is 2-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-1,3-dimethyl-2,1-benzazaborinine;2-(4-cyclopentyl-1-methylpyridin-1-ium-2-yl)-1,3-dimethyl-2,1-benzazaborinine;1,3-dimethyl-2-[1-methyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-2,1-benzazaborinine;1,3-dimethyl-2-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2,1-benzazaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-2,1-benzazaborinine.

What is the SMILES notation for 2-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-1,3-dimethyl-2,1-benzazaborinine;2-(4-cyclopentyl-1-methylpyridin-1-ium-2-yl)-1,3-dimethyl-2,1-benzazaborinine;1,3-dimethyl-2-[1-methyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-2,1-benzazaborinine;1,3-dimethyl-2-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2,1-benzazaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-2,1-benzazaborinine?

The canonical SMILES for 2-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-1,3-dimethyl-2,1-benzazaborinine;2-(4-cyclopentyl-1-methylpyridin-1-ium-2-yl)-1,3-dimethyl-2,1-benzazaborinine;1,3-dimethyl-2-[1-methyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-2,1-benzazaborinine;1,3-dimethyl-2-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2,1-benzazaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-2,1-benzazaborinine is CB1c2ccccc2C=C(C)N1c1cc(C(C)C)cc[n+]1C.CB1c2ccccc2C=C(C)N1c1cc(C)c(C)c[n+]1C.CB1c2ccccc2C=C(C)N1c1cc(C2CCCC2)cc[n+]1C.CB1c2ccccc2C=C(C)N1c1cc(CC(C)C)cc[n+]1C.CB1c2ccccc2C=C(C)N1c1cc(CC2CCCCC2)cc[n+]1C.

What is the InChIKey of 2-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-1,3-dimethyl-2,1-benzazaborinine;2-(4-cyclopentyl-1-methylpyridin-1-ium-2-yl)-1,3-dimethyl-2,1-benzazaborinine;1,3-dimethyl-2-[1-methyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-2,1-benzazaborinine;1,3-dimethyl-2-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2,1-benzazaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-2,1-benzazaborinine?

The InChIKey is KUSDOEMQNWXAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BN2.C21H26BN2.C20H26BN2.C19H24BN2.C18H22BN2/c1-18-15-21-11-7-8-12-22(21)24(2)26(18)23-17-20(13-14-25(23)3)16-19-9-5-4-6-10-19;1-16-14-19-10-6-7-11-20(19)22(2)24(16)21-15-18(12-13-23(21)3)17-8-4-5-9-17;1-15(2)12-17-10-11-22(5)20(14-17)23-16(3)13-18-8-6-7-9-19(18)21(23)4;1-14(2)16-10-11-21(5)19(13-16)22-15(3)12-17-8-6-7-9-18(17)20(22)4;1-13-10-18(20(5)12-14(13)2)21-15(3)11-16-8-6-7-9-17(16)19(21)4/h7-8,11-15,17,19H,4-6,9-10,16H2,1-3H3;6-7,10-15,17H,4-5,8-9H2,1-3H3;6-11,13-15H,12H2,1-5H3;6-14H,1-5H3;6-12H,1-5H3/q5*+1.

What are the key properties of 2-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-1,3-dimethyl-2,1-benzazaborinine;2-(4-cyclopentyl-1-methylpyridin-1-ium-2-yl)-1,3-dimethyl-2,1-benzazaborinine;1,3-dimethyl-2-[1-methyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-2,1-benzazaborinine;1,3-dimethyl-2-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2,1-benzazaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-2,1-benzazaborinine?

2-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-1,3-dimethyl-2,1-benzazaborinine;2-(4-cyclopentyl-1-methylpyridin-1-ium-2-yl)-1,3-dimethyl-2,1-benzazaborinine;1,3-dimethyl-2-[1-methyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-2,1-benzazaborinine;1,3-dimethyl-2-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2,1-benzazaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-2,1-benzazaborinine has a molecular weight of 1536.26 g/mol, XLogP of 17.82, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-1,3-dimethyl-2,1-benzazaborinine;2-(4-cyclopentyl-1-methylpyridin-1-ium-2-yl)-1,3-dimethyl-2,1-benzazaborinine;1,3-dimethyl-2-[1-methyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-2,1-benzazaborinine;1,3-dimethyl-2-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-2,1-benzazaborinine;1,3-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)-2,1-benzazaborinine is sourced from PubChem (CID 157138103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).